N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide

C20H22F3N3O4S — CID 27517460

IUPACN-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
SMILESCOc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H22F3N3O4S/c1-30-18-5-3-2-4-15(18)14-24-19(27)25-10-12-26(13-11-25)31(28,29)17-8-6-16(7-9-17)20(21,22)23/h2-9H,10-14H2,1H3,(H,24,27)
InChIKeyXQTLLIZFQKMXHJ-UHFFFAOYSA-N
MW457.47 g/mol
LogP2.93
Rot. Bonds5

About N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide

N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide (PubChem CID 27517460) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
PubChem CID27517460
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC NameN-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
SMILESCOc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H22F3N3O4S/c1-30-18-5-3-2-4-15(18)14-24-19(27)25-10-12-26(13-11-25)31(28,29)17-8-6-16(7-9-17)20(21,22)23/h2-9H,10-14H2,1H3,(H,24,27)
InChIKeyXQTLLIZFQKMXHJ-UHFFFAOYSA-N
XLogP2.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-fluorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530065
N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517979
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CID 2664294
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
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N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 55809474
N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 23767591
N-[(2-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 27535125
N-[(2-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272108
4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 98383486
N-[(2-methoxyphenyl)methyl]-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113103966
N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046744
4-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide (CID 27517460) is N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide is COc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide?
The InChIKey is XQTLLIZFQKMXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-30-18-5-3-2-4-15(18)14-24-19(27)25-10-12-26(13-11-25)31(28,29)17-8-6-16(7-9-17)20(21,22)23/h2-9H,10-14H2,1H3,(H,24,27).
What are the key properties of N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide?
N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide has a molecular weight of 457.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 27517460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).